Perez R, Gumbsch P
Departamento de Fisica Teorica de la Materia Condensada, Universidad Autonoma de Madrid, E-28049 Madrid, Spain and Max Planck Institut fur Metallforschung, Seestrasse 92, 70174 Stuttgart, Germany.
Phys Rev Lett. 2000 Jun 5;84(23):5347-50. doi: 10.1103/PhysRevLett.84.5347.
Total-energy pseudopotential calculations are used to study the cleavage anisotropy in silicon. It is shown that cracks propagate easily on 111 and 110 planes provided crack propagation proceeds in the <1;10> direction. In contrast, if the crack is driven in a <001> direction on a 110 plane the bond breaking process is discontinuous and associated with pronounced relaxations of the surrounding atoms, which results in a large lattice trapping. The different lattice trapping for different crack propagation directions can explain the experimentally observed cleavage anisotropy in silicon single crystals.
总能量赝势计算用于研究硅中的解理各向异性。结果表明，如果裂纹沿<1;10>方向扩展，裂纹在111和110平面上很容易扩展。相反，如果裂纹在110平面上沿<001>方向驱动，键断裂过程是不连续的，并且与周围原子的明显弛豫相关，这导致了较大的晶格俘获。不同裂纹扩展方向的不同晶格俘获可以解释在实验中观察到的硅单晶解理各向异性。
